[1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate

C34H42F4N4O6 — CID 123961812

About [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate

[1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 123961812) has the molecular formula C34H42F4N4O6 and a molecular weight of 678.72 g/mol. Its IUPAC name is [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate
• PubChem CID: 123961812
• Molecular Formula: C34H42F4N4O6
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.30
• IUPAC Name: [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate
• SMILES: COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CNCC2F)C(=O)C(C)OC(C)=O)C(C)(C)CCO)c1
• InChI: InChI=1S/C34H42F4N4O6/c1-20(48-21(2)44)33(45)42(17-23-14-39-15-29(23)38)31(34(3,4)8-9-43)32-40-30(27-13-24(35)6-7-28(27)37)18-41(32)16-22-10-25(36)12-26(11-22)47-19-46-5/h6-7,10-13,18,20,23,29,31,39,43H,8-9,14-17,19H2,1-5H3
• InChIKey: HWEJREUFOPQGTG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate (CID 123961812) is [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate is COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CNCC2F)C(=O)C(C)OC(C)=O)C(C)(C)CCO)c1.

What is the InChIKey of [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate?

The InChIKey is HWEJREUFOPQGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4N4O6/c1-20(48-21(2)44)33(45)42(17-23-14-39-15-29(23)38)31(34(3,4)8-9-43)32-40-30(27-13-24(35)6-7-28(27)37)18-41(32)16-22-10-25(36)12-26(11-22)47-19-46-5/h6-7,10-13,18,20,23,29,31,39,43H,8-9,14-17,19H2,1-5H3.

What are the key properties of [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate?

[1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 678.72 g/mol, XLogP of 4.79, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 123961812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).